GENERAL INFO

Title: 000247817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16N2O5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1255.82502503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2863 5.0177 -0.1707 5.0288

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4858 -161.9005 -158.9356 4.9232 -10.4202 -1.4797

JOB |

Energies

Energy Value Units
SCF Done: -1255.82498921 Eh
Zero-point correction 0.323378 Eh
Thermal correction to Energy 0.346309 Eh
Thermal correction to Enthalpy 0.347253 Eh
Thermal correction to Gibbs Free Energy 0.266505 Eh
Sum of electronic and zero-point Energies -1255.501611 Eh
Sum of electronic and thermal Energies -1255.478680 Eh
Sum of electronic and thermal Enthalpies -1255.477736 Eh
Sum of electronic and thermal Free Energies -1255.558484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3745 4.9709 0.6602 5.0285

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5174 -159.7289 -160.5812 7.0871 -5.1653 -1.3153

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